3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C31H33F3N6O — CID 58266810

IUPAC3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(C(F)(F)F)CC6)cc5)cc4c23)CC1
InChIInChI=1S/C31H33F3N6O/c1-2-39-13-9-24(10-14-39)41-29-26(16-35)36-18-27-28(29)25-15-22(17-37-30(25)38-27)21-5-3-20(4-6-21)19-40-11-7-23(8-12-40)31(32,33)34/h3-6,15,17-18,23-24H,2,7-14,19H2,1H3,(H,37,38)
InChIKeyLMNKJHKHZLMNKQ-UHFFFAOYSA-N
MW562.64 g/mol
LogP6.29
Rot. Bonds6

About 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58266810) has the molecular formula C31H33F3N6O and a molecular weight of 562.64 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58266810
Molecular FormulaC31H33F3N6O
Molecular Weight562.64 g/mol
Exact Mass562.27
IUPAC Name3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(C(F)(F)F)CC6)cc5)cc4c23)CC1
InChIInChI=1S/C31H33F3N6O/c1-2-39-13-9-24(10-14-39)41-29-26(16-35)36-18-27-28(29)25-15-22(17-37-30(25)38-27)21-5-3-20(4-6-21)19-40-11-7-23(8-12-40)31(32,33)34/h3-6,15,17-18,23-24H,2,7-14,19H2,1H3,(H,37,38)
InChIKeyLMNKJHKHZLMNKQ-UHFFFAOYSA-N
XLogP6.29
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58266810) is 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(-c5ccc(CN6CCC(C(F)(F)F)CC6)cc5)cc4c23)CC1.
What is the InChIKey of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is LMNKJHKHZLMNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O/c1-2-39-13-9-24(10-14-39)41-29-26(16-35)36-18-27-28(29)25-15-22(17-37-30(25)38-27)21-5-3-20(4-6-21)19-40-11-7-23(8-12-40)31(32,33)34/h3-6,15,17-18,23-24H,2,7-14,19H2,1H3,(H,37,38).
What are the key properties of 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 562.64 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).